3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)cyclopentane-1-carboxylic acid

C15H19NO3S — CID 66031724

IUPAC3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)cyclopentane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)C1)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H19NO3S/c17-14(16-11-6-5-10(7-11)15(18)19)13-8-9-3-1-2-4-12(9)20-13/h8,10-11H,1-7H2,(H,16,17)(H,18,19)
InChIKeyAVMDVYPNWOTIJF-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.61
Rot. Bonds3

About 3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)cyclopentane-1-carboxylic acid

3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)cyclopentane-1-carboxylic acid (PubChem CID 66031724) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)cyclopentane-1-carboxylic acid
PubChem CID66031724
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)cyclopentane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)C1)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H19NO3S/c17-14(16-11-6-5-10(7-11)15(18)19)13-8-9-3-1-2-4-12(9)20-13/h8,10-11H,1-7H2,(H,16,17)(H,18,19)
InChIKeyAVMDVYPNWOTIJF-UHFFFAOYSA-N
XLogP2.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,3S)-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)cyclopentane-1-carboxylic acid
CID 120678419
N-cycloheptyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7996122
N-(2-methylpiperidin-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 120600778
N-(4-oxocyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43652917
N-(8-azabicyclo[3.2.1]octan-3-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 119456368
N-(1,2,3,4-tetrahydronaphthalen-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 55339840
N-(3-aminocyclobutyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 43595018
N-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 27710092
N-(3,3-dimethylcyclopentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 114550474
N-(4-ethylcyclohexyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 112817142
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 55690908
N-(3,3-dimethylcyclopentyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 115881776

Frequently Asked Questions

What is the IUPAC name of 3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)cyclopentane-1-carboxylic acid (CID 66031724) is 3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)cyclopentane-1-carboxylic acid is O=C(NC1CCC(C(=O)O)C1)c1cc2c(s1)CCCC2.
What is the InChIKey of 3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)cyclopentane-1-carboxylic acid?
The InChIKey is AVMDVYPNWOTIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c17-14(16-11-6-5-10(7-11)15(18)19)13-8-9-3-1-2-4-12(9)20-13/h8,10-11H,1-7H2,(H,16,17)(H,18,19).
What are the key properties of 3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)cyclopentane-1-carboxylic acid?
3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)cyclopentane-1-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 66031724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).